[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate

C11H18O3 — CID 15261943

IUPAC[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
SMILESC/C=C/C=C/C(C)(C)OC(=O)COC
InChIInChI=1S/C11H18O3/c1-5-6-7-8-11(2,3)14-10(12)9-13-4/h5-8H,9H2,1-4H3/b6-5+,8-7+
InChIKeyAFSZZQMOEIIGKU-BSWSSELBSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds5

About [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate

[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate (PubChem CID 15261943) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
PubChem CID15261943
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
SMILESC/C=C/C=C/C(C)(C)OC(=O)COC
InChIInChI=1S/C11H18O3/c1-5-6-7-8-11(2,3)14-10(12)9-13-4/h5-8H,9H2,1-4H3/b6-5+,8-7+
InChIKeyAFSZZQMOEIIGKU-BSWSSELBSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(Z)-hex-3-enoxy]acetate
CID 87470273
propan-2-yl 2-[(E)-pent-3-en-2-yl]oxyacetate
CID 13673779
propan-2-yl 2-[(E,2S)-pent-3-en-2-yl]oxyacetate
CID 13673780
propan-2-yl 2-[(E)-2-methylhex-4-en-3-yl]oxyacetate
CID 13673785
[(3E)-6-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261933
[(3E,5E)-hepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261934
[(2Z,5E)-hepta-2,5-dien-4-yl] 2-methoxyacetate
CID 15261944
propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate
CID 134880617
[(3E,5Z)-hepta-3,5-dien-2-yl] 2-methoxyacetate
CID 134994965
propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate
CID 135084469
Ethyl 2-(2-methylbut-3-en-2-yloxy)acetate
CID 13005696
tert-Butyl 2-(but-3-en-2-yloxy)acetate
CID 13005705

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate?
The IUPAC name of [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate (CID 15261943) is [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate?
The canonical SMILES for [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate is C/C=C/C=C/C(C)(C)OC(=O)COC.
What is the InChIKey of [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate?
The InChIKey is AFSZZQMOEIIGKU-BSWSSELBSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-7-8-11(2,3)14-10(12)9-13-4/h5-8H,9H2,1-4H3/b6-5+,8-7+.
What are the key properties of [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate?
[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate is sourced from PubChem (CID 15261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).